(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium

C25H17F33NO4+ — CID 162396598

About (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium

(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium (PubChem CID 162396598) has the molecular formula C25H17F33NO4+ and a molecular weight of 1022.35 g/mol. Its IUPAC name is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium.

Molecular Properties

• Compound Name: (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium
• PubChem CID: 162396598
• Molecular Formula: C25H17F33NO4+
• Molecular Weight: 1022.35 g/mol
• Exact Mass: 1022.06
• IUPAC Name: (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium
• SMILES: CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O
• InChI: InChI=1S/C25H16F33NO4/c1-7(60)63-8(5-59(2,3)6-9(61)62)4-10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)22(50,51)23(52,53)24(54,55)25(56,57)58/h8H,4-6H2,1-3H3/p+1
• InChIKey: UHEXBAGRFUKSNI-UHFFFAOYSA-O
• XLogP: 10.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.35
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium?

The IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium (CID 162396598) is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium.

What is the SMILES notation for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium?

The canonical SMILES for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium is CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O.

What is the InChIKey of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium?

The InChIKey is UHEXBAGRFUKSNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H16F33NO4/c1-7(60)63-8(5-59(2,3)6-9(61)62)4-10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)22(50,51)23(52,53)24(54,55)25(56,57)58/h8H,4-6H2,1-3H3/p+1.

What are the key properties of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium?

(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium has a molecular weight of 1022.35 g/mol, XLogP of 10.56, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 162396598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).